CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34278 (10826)

Formula C₁₂H₅Cl₅O

MW 342.44

InChIKey YIRXIYMPZUSPOV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 24

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 1

XLogP3 0

XLogP 6.02

logP 6.3262

PSA 20.23

MR 78.951

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -33.21475

PM7_Total_Energy_ev -3170.97291

PM7_Electronic_Energy_ev -18810.6215

PM7_Dipole_Debye 3.99776

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.68

PM7_LUMO_Energy_ev -1.207

PM7_COSMO_Area_square_ang 290.57

PM7_COSMO_Volue_cubic_ang 326.25

PM7_Electron_Affinity_ev 1.207

PM7_Ionization_Energy_ev 9.68

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -5.4435

PM7_Electronigativity_ev 5.4435

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 3.497190162870294

OPENEYE_Name 4-chloro-2-(2,3,4,5-tetrachlorophenyl)phenol

SMILES c1cc(cc(c1O)c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl

Canonical_SMILES Clc1ccc(c(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl)O

InChI 1/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H

InChI_3D 1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H

AuxInfo 1/0/N:2,1,3,4,8,5,6,9,7,10,11,12,14,15,16,17,18,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s4;s6;d9;d10s11;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;;0,2.0104,0;2.5959,-1.5088,0;2.6048,.4963,0;3.4679,-1.0087,0;3.4768,-.0036,0;0,-1,0;0,3.0104,0;2.5916,-2.5088,0;2.6047,1.4963,0;4.331,-1.5138,0;4.3442,.4938,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2991,-1.2525,0;-.433,-1.25,0;

Duplicates ChEBI34278

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34278.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34278.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34278.sdf

Formula	C₁₂H₅Cl₅O
MW	342.44
InChIKey	YIRXIYMPZUSPOV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	24
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	1
XLogP3	0
XLogP	6.02
logP	6.3262
PSA	20.23
MR	78.951
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-33.21475
PM7_Total_Energy_ev	-3170.97291
PM7_Electronic_Energy_ev	-18810.6215
PM7_Dipole_Debye	3.99776
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.68
PM7_LUMO_Energy_ev	-1.207
PM7_COSMO_Area_square_ang	290.57
PM7_COSMO_Volue_cubic_ang	326.25
PM7_Electron_Affinity_ev	1.207
PM7_Ionization_Energy_ev	9.68
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-5.4435
PM7_Electronigativity_ev	5.4435
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	3.497190162870294
OPENEYE_Name	4-chloro-2-(2,3,4,5-tetrachlorophenyl)phenol
SMILES	c1cc(cc(c1O)c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl
Canonical_SMILES	Clc1ccc(c(c1)c1cc(Cl)c(c(c1Cl)Cl)Cl)O
InChI	1/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H
InChI_3D	1S/C12H5Cl5O/c13-5-1-2-9(18)6(3-5)7-4-8(14)11(16)12(17)10(7)15/h1-4,18H
AuxInfo	1/0/N:2,1,3,4,8,5,6,9,7,10,11,12,14,15,16,17,18,13/rA:23nCCCCCCCCCCCCOClClClClClHHHHH/rB:d1;;;s3;d4s5;s1d5;s2d3;s4;s6;d9;d10s11;s7;s8;s9;s10;s11;s12;s1;s2;s3;s4;s13;/rC:-.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.7328,-1.0038,0;.8675,.4975,0;1.7328,-.0038,0;;0,2.0104,0;2.5959,-1.5088,0;2.6048,.4963,0;3.4679,-1.0087,0;3.4768,-.0036,0;0,-1,0;0,3.0104,0;2.5916,-2.5088,0;2.6047,1.4963,0;4.331,-1.5138,0;4.3442,.4938,0;-1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;1.2991,-1.2525,0;-.433,-1.25,0;
Duplicates	ChEBI34278
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34278.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34278.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034250-0000034499/ChEBI34278.sdf